RO5256390 - Moligand™,≥98% , CAS No.1043495-96-0

CAS: 1043495-96-0 Cat. No.: R650589 Formula: C₁₃H₁₈N₂O Molecular Weight: 218.29 PubChem CID: 24963286

GRADE & PURITY Moligand™, ≥98%

Synonyms

(S)-4-((S)-2-Phenylbutyl)-4,5-dihydrooxazol-2-amine | TAAR1 | trace amine receptor 1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

RO5256390 exhibits pro-cognitive and antidepressant-like properties in rodent and primate models, showing similar brain activation patterns to Olanzapine (HY-14541). RO5256390 blocks compulsive overeating behavior in rats. RO5256390 can inhibit ATP (HY-B2176)-induced TNF secretion in mouse bone marrow-derived macrophages

Specifications

Synonyms

(S)-4-((S)-2-Phenylbutyl)-4,5-dihydrooxazol-2-amine | TAAR1 | trace amine receptor 1

Specifications & Purity

Moligand™,≥98%

Biochemical and Physiological Mechanisms

RO5256390 is an agonist of trace amine-associated receptor 1 ( TAAR1 ), a highly conserved G-protein-coupled receptor (GPCR) bound by endogenous trace amines. RO5256390 can be used to reduce multiple behavioral effects of agents of abuse through their ac

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

Canonical Smiles

CCC(CC1COC(=N1)N)C2=CC=CC=C2

IUPAC Name

(4S)-4-[(2S)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine

InChIKey

IXDKFUBXESWHSL-JQWIXIFHSA-N

INCHI

1S/C13H18N2O/c1-2-10(11-6-4-3-5-7-11)8-12-9-16-13(14)15-12/h3-7,10,12H,2,8-9H2,1H3,(H2,14,15)/t10-,12-/m0/s1

Isomeric SMILES

CC[C@@H](C[C@H]1COC(=N1)N)C2=CC=CC=C2

PubChem CID

24963286

Molecular Weight

218.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Oxazolines Isoureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboximidamides Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Oxazoline - Isourea - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TAAR1 Tclin Trace amine-associated receptor 1 (1 Activities)

Discover Target: TAAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Taar1 Trace amine-associated receptor 1 (899 Activities)

Discover Target: Taar1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (229.05 mM; Need ultrasonic)
• Molecular Weight: 218.290 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 218.142 Da
• Monoisotopic Mass: 218.142 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 246.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1